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ANALYTICA CHIMICA ACTA oe Fy 44 te ELSEVIER Volume 544 issues 1-2, 15 July 2005 Wwv Vww.e>l seVviieerr .comm |l ocate ac CONTENTS (Full texts are incorporated in CJELSEVIER, a file in the Chemical Journals Online database available on STN International: Abstracted, indexed in Aluminium Abstracts; Anal. Abstr.; Biol. Abstr.; BIOSIS; Chem. Abstr.; Curr. Contents Phys. Chem. Earth Sci.; Engineered Materials Abstracts; Excerpta Medica; Index Med.; Life Sci.; Mass Spectrum. Bull.; Material Business Alerts; Metals Abstracts; Sci. Citation Index) Special Issue Papers presented at the 9th International Conference on Chemometrics in Analytical Chemistry Lisbon, Portugal, 20-23 September 2004, 10-12 May 2004 Editorial Editorial CAC 2004 L. Buydens aneiA. de JUGM <i. ee eee lewes Analysis of linear dynamic systems of low rank S.-P. Reinikainen (Lappeenranta, Finland), K. Aaljoki (Porvoo, Finland) and A. Héskuldsson (Lyngby, Denmark) NM Temperature-dependent water structural transitions examined by near-IR and mid-IR spectra analyzed by multivariate curve resolution and two-dimensional correlation spectroscopy B. Czarnik-Matusewicz, S. Pilorz and J.P. Hawranek (Wroclaw, Poland) .................... 15 Optimization of the chromatographic conditions for the determination of hormones by gas chromatography with m¢ ass ‘spectrometry detection |. Garcia, L.A. Sarabia, M.C. Ortiz (Burgos, Spain) and J.M. Aldama (Toledo, Spain) .... 26 Application of independent component analysis to 'H MR spectroscopic imaging exams of brain tumours F. Szabo de Edelenyi, A.W. Simonetti, G. Postma, R. Huo and L.M.C. Buydens (Nijmegen, Netherlands) : 36 Feedback and feedforward control of wet-processed hardboard production using spectroscopy and chemometric modelling E. Dolezel-Horwath, T. Hutter (St. Veit/Glan, Austria), R. Kessler (Reutlingen, Germany) and R. Wimmer (St. Veit/Glan, Austria and ENR IR NEEN 6 fo:e ad tata wip ie ae a Pew oe are Se Dk ene la, ae is Ce ate . : 47 | Outliers in partial least squares regression . Application to calibration of wine grade wiw th mean ‘infrared data R. Lleti, E. Meléndez, M.C. Ortiz, L.A. Sarabia and M.S. Sanchez (Burgos, Spain) ...... , 60 Rapid multivariate curve resolution applied to near real-time process monitoring with HPLC/Raman data B.K. Dable (Seattle, WA, USA and Tempe, AZ, USA), B.J. Marquardt (Seattle, WA, USA) and K.S. Booksh (Tempe, AZ, USA) 71 Broad-based versus specific NIRS calibration: Determination of total solids in fresh cheese P.A. da Costa Filho and P. Volery (Lausanne, Switzerland) .............. 0... cee eee ee 82 Generalization of OWAVEC method for simultaneous noise suppression, data compression and orthogonal signal correction |. Esteban-Diez, J.M. Gonzalez-Saiz and C. Pizarro (Logrono, Spain) .................. 89 Classification of bread wheat flours in different quality categories by a wavelet- based feature selection classification algorithm on NIR spectra M. Cocchi (Modena, Italy), M. Corbellini (S. Angelo Lodigiano, Italy), G. Foca (Modena, Italy), M. Lucisano, M.A. Pagani (Milano, Italy) L. Tassi (Modena, Italy) and A. Ulrici (Reggio Emilia, Italy) ; er ere DRIFT-IR for quantitative characterization of polymorphic composition of sulfathiazole K. Pollanen, A. Hakkinen, M. Huhtanen, S.-P. Reinikainen (Lappeenranta, Finland), M. Karjalainen, J. Rantanen (Helsinki, Finland) M. Louhi-Kultanen and L. Nystr6m (Lappeenranta, Finland) .............. aS coa ls sary 108 Analysis of variance—principal component analysis: A soft tool for proteomic discovery de B. Harrington P. (Athens, OH, USA), N.E. Vieira (Bethesda, MD, USA), J. Espinoza, J.K. Nien, R. Romero (Detroit, MI, USA) and Pb Weare Ce eene T NEA ONIN ha clas oo eisai tran Wh ea Tug een in, Ka) wid eae Sig, AA Rania aad Ms : 118 Multivariate modelling of fish freshness index based on ion mobility spectrometry measurements O. Raatikainen (Kuopio, Finland), V. Reinikainen, P. Minkkinen (Lappeenranta, Finland), T. Ritvanen (Helsinki, Finland), P. Muje, J. Pursiainen, T. Hiltunen, P. Hyvénen, A. von Wright (Kuopio, Finland) and S.-P. Reinikainen (Lappeenranta, Finland) .. . : 128 Paper superficial waviness: Conception and implementation of an industrial statistical measurement system R. Costa (UK and Coimbra, Portugal), D. Angélico, M.S. Reis (Coimbra, Portugal), J.M. Ataide (Setubal, Portugal) and P.M. Saraiva COEF IOI ac ona etn oe or Orn Site a oid as a ake ea orae 135 Rapid detection of olive—-pomace oil adulteration in extra virgin olive oils from the protected denomination of origin ' Siurana’ using excitation— emission fluorescence spectroscopy and three-way methods of analysis F. Guimet, J. Ferré and R. Boqué (Catalonia, Spain) ........... SER Oe EERE ear >, 143 Bootstrap confidence intervals for trilinear partial least squares regression S. Serneels and P.J. Van Espen (Antwerpen, Belgium) ................-.. eer bne SCRA RTAE CP ETOEN DOLE 153 doi: 10.1016/S0003-2670(05 )00969-4 Contents Application of multivariate curve resolution to the temperature-induced unfolding of a-chymotrypsin A. Borges (Barcelona, Spain), R. Tauler (CSIC, Spain) and A. de Juan (Barcelona, Spain) Application of boosting to classification problems in chemometrics M.H. Zhang (Brussels, Belgium), Q.S. Xu (Changsha, PR China), F. Daeyaert, P.J. Lewi (Vosselaar, Belgium) and D.L. Massart (Brussels, Beigium) = Replicate analysis and outlier detection in multivariate NIR calibration, illustrated vw ith biofuel analysis T. Lillhonga (Vasa, Finland) and P. Geladi (Vasa, Finland and Umea, Sweden) What kind of experimental design for finding and checking robustness of analytical methods? J. Goupy (Paris, France) ‘ ; Prediction of heating values of biomass fuel from elemental composition A. Friedl, E. Padouvas, H. Rotter and K. Varmuza (Vienna, Austria) eee re Elucidating the composition profiles of alcoholic fermentations by use of ALS methodology M. Blanco, A.C. Peinado and J. Mas (Barcelona, Spain) Split-plot designs and normal probability graphs for the optimization of chemical systems J.A. Bortoloti, C.N. Borges (Campinas, Brazil) and R.E. Bruns (Campinas, Brazil and Sao Paulo, Brazil) Calibration of near infrared spectroscopy for solid fat content of fat blends analysis using nuclear magnetic resonance data J.C. Rodrigues, A.C. Nascimento, A. Alves, N.M. Osorio, A.S. Pires (Lisboa, Portugal), JH. Gusmao (Santa Iria de Azdia, Portugal), M.M.R. da Fonseca and S. Ferreira-Dias (Lisboa, Portugal) Fast model selection for robust calibration methods S. Engelen and M. Hubert (Leuven, Belgium) x Chemometric classification of olives from three Portuguese cultivars of Olea europaea L P.B.M. Pinheiro and J.C.G. Esteves da Silva (Porto, Portugal) ; On Pareto-optimal fronts for deciding about sensitivity and specificity in class- modelling problems M.S. Sanchez, M.C. Ortiz, L.A. Sarabia and R. Lleti (Burgos, Spain) : Activated sludge monitoring of a wastewater treatment plant using image analysis and partial least squares regression A.L. Amaral (Braga, Portugal and Braganga, Portugal) and E.C. Ferreira (Braga, Portugal) . On the equivalence between total least squares and maximum likelihood PCA M. Schuermans, |. Markovsky (Leuven-Heverlee, Belgium), P.D. Wentzell (Halifax, Canada) and S. Van Huffel (Leuven-Heverlee, Belgium) .. . The variance of screening and supersaturated design results as a measure for method robustness B. Dejaegher, J. Smeyers-Verbeke and Y.V. Heyden (Brussels, Belgium) . . Caterpillar—an adaptive algorithm for detecting process changes from acoustic emission signais G.R. Flaten (Hull, UK), R. Belchamber, M. Collins (Hampshire, UK), A. D. Walmsley (Hull, UK) Determination of optimal support vector regression parameters by genetic algorithms and simplex optimization B. Ustun, W.J. Melssen (Nijmegen, The Netherlands), M. Oudenhuijzen (AC Bergen op Zoom, The Netherlands) and L.M.C. Buydens (Nijmegen, The Netherlands) Class-modeling using Kohonen artificial neural networks F. Marini (Roma, Italy), J. Zupan and A.L. Magri (Ljubljana, Slovenia) oe of enantioselectivity using chirality codes and Classification and Regression Trees S Caetano (Brussels, Belgium), J. Aires-de-Sousa (Caparica, Portugal), M.D aszykowski (Brussels, Belgium and Katowice, Poland) and YV Heyden (Brussels, Belgium) . The maintenance of a PARAFAC calibration and the second- order property application to the ‘determinat ion of ciprofloxacin in presence , of enrofloxacin by excitation—emission fluorescence D. Giménez, L. Sarabia and M.C. Ortiz (Burgos, Spain) Chemometric strategies for the study of the complexation of Al(Ill) ions with model molecule of humic substances from UV-vis data sets. C. Ruckebusch, L. Duponchel, J.P. Huvenne, A. Caudron, L. Boilet, J.P. Cornard, J.C. Meriin (Villeneuve d’Asca, France) and A. de Juan (Barcelona, Spain) Erratum Author Index Calendar of forthcoming meetings CONTENTS This journal is part of ContentsDirect, the free alerting service which sends tables of contents by e-mail for Elsevier books and journals. You can register for ContentsDirect online at: e http://contentsdirect.elsevier.com Full text of this journal is available, on-line from ScienceDirect. Visit www.sciencedirect.com for more information.